(E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide

C20H23ClF3N5O2 — CID 139514070

IUPAC(E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide
SMILESC=c1[nH]c(CNCCCOC)n/c1=C(/C=C(/F)CF)C(=N\c1ccc(F)c(Cl)c1)\NO
InChIInChI=1S/C20H23ClF3N5O2/c1-12-19(28-18(26-12)11-25-6-3-7-31-2)15(8-13(23)10-22)20(29-30)27-14-4-5-17(24)16(21)9-14/h4-5,8-9,25,30H,1,3,6-7,10-11H2,2H3,(H,26,28)(H,27,29)/b13-8+,19-15-
InChIKeyCMPZMSGPORCANM-KGFIMHSTSA-N
MW457.88 g/mol
LogP2.42
Rot. Bonds10

About (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide

(E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide (PubChem CID 139514070) has the molecular formula C20H23ClF3N5O2 and a molecular weight of 457.88 g/mol. Its IUPAC name is (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide.

Molecular Properties

Compound Name(E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide
PubChem CID139514070
Molecular FormulaC20H23ClF3N5O2
Molecular Weight457.88 g/mol
Exact Mass457.15
IUPAC Name(E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide
SMILESC=c1[nH]c(CNCCCOC)n/c1=C(/C=C(/F)CF)C(=N\c1ccc(F)c(Cl)c1)\NO
InChIInChI=1S/C20H23ClF3N5O2/c1-12-19(28-18(26-12)11-25-6-3-7-31-2)15(8-13(23)10-22)20(29-30)27-14-4-5-17(24)16(21)9-14/h4-5,8-9,25,30H,1,3,6-7,10-11H2,2H3,(H,26,28)(H,27,29)/b13-8+,19-15-
InChIKeyCMPZMSGPORCANM-KGFIMHSTSA-N
XLogP2.42
TPSA94.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.88
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-methoxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097632
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(3-hydroxypropylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097823
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097760
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[2-(2-methoxyethoxy)ethylamino]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 137097874
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
N'-(3-chloro-4-fluorophenyl)-2-[(cyclopropylmethylamino)methyl]-6,7-difluoro-N-hydroxy-3H-benzimidazole-4-carboximidamide
CID 122686765
N-(1H-benzimidazol-2-ylmethyl)-3-methoxypropan-1-amine
CID 83961851
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-4-[2-[[methoxy(methyl)phosphoryl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 155519004
tert-butyl N-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamate
CID 122696149
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
N'-(3-chloro-4-fluorophenyl)-N-hydroxy-2-[(methylsulfanylamino)methyl]-1H-imidazo[4,5-b]pyridine-7-carboximidamide
CID 139514063
N-[(4-chlorophenyl)methyl]-3-methoxypropan-1-amine;hydrochloride
CID 17206437

Frequently Asked Questions

What is the IUPAC name of (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide?
The IUPAC name of (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide (CID 139514070) is (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide.
What is the SMILES notation for (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide?
The canonical SMILES for (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide is C=c1[nH]c(CNCCCOC)n/c1=C(/C=C(/F)CF)C(=N\c1ccc(F)c(Cl)c1)\NO.
What is the InChIKey of (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide?
The InChIKey is CMPZMSGPORCANM-KGFIMHSTSA-N. The full InChI is InChI=1S/C20H23ClF3N5O2/c1-12-19(28-18(26-12)11-25-6-3-7-31-2)15(8-13(23)10-22)20(29-30)27-14-4-5-17(24)16(21)9-14/h4-5,8-9,25,30H,1,3,6-7,10-11H2,2H3,(H,26,28)(H,27,29)/b13-8+,19-15-.
What are the key properties of (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide?
(E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide has a molecular weight of 457.88 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-N'-(3-chloro-4-fluorophenyl)-4,5-difluoro-N-hydroxy-2-[2-[(3-methoxypropylamino)methyl]-5-methylidene-1H-imidazol-4-ylidene]pent-3-enimidamide is sourced from PubChem (CID 139514070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).