1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C22H34ClN5O2 — CID 111572299

IUPAC1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H34ClN5O2/c1-5-24-21(26-15-22(12-6-7-13-22)20(30)28(3)4)25-14-11-19(29)27-18-10-8-9-17(23)16(18)2/h8-10H,5-7,11-15H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeyNBBJKKXETXOGAW-UHFFFAOYSA-N
MW436.00 g/mol
LogP3.18
Rot. Bonds8

About 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111572299) has the molecular formula C22H34ClN5O2 and a molecular weight of 436.00 g/mol. Its IUPAC name is 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111572299
Molecular FormulaC22H34ClN5O2
Molecular Weight436.00 g/mol
Exact Mass435.24
IUPAC Name1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C22H34ClN5O2/c1-5-24-21(26-15-22(12-6-7-13-22)20(30)28(3)4)25-14-11-19(29)27-18-10-8-9-17(23)16(18)2/h8-10H,5-7,11-15H2,1-4H3,(H,27,29)(H2,24,25,26)
InChIKeyNBBJKKXETXOGAW-UHFFFAOYSA-N
XLogP3.18
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111262645
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
1-[[[butylamino(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571749
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
1-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571655
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
1-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide;hydrochloride
CID 119311030
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953

Frequently Asked Questions

What is the IUPAC name of 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111572299) is 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is NBBJKKXETXOGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O2/c1-5-24-21(26-15-22(12-6-7-13-22)20(30)28(3)4)25-14-11-19(29)27-18-10-8-9-17(23)16(18)2/h8-10H,5-7,11-15H2,1-4H3,(H,27,29)(H2,24,25,26).
What are the key properties of 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 436.00 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111572299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).