[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium

C16H17Cl2N4O+ — CID 90728318

IUPAC[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium
SMILESC=[NH+]c1cccc(CCNC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H16Cl2N4O/c1-19-15-4-2-3-12(22-15)7-8-20-16(23)21-10-11-5-6-13(17)14(18)9-11/h2-6,9H,1,7-8,10H2,(H2,20,21,23)/p+1
InChIKeyDICRNDJFHLBDTG-UHFFFAOYSA-O
MW352.25 g/mol
LogP1.84
Rot. Bonds6

About [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium

[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium (PubChem CID 90728318) has the molecular formula C16H17Cl2N4O+ and a molecular weight of 352.25 g/mol. Its IUPAC name is [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium.

Molecular Properties

Compound Name[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium
PubChem CID90728318
Molecular FormulaC16H17Cl2N4O+
Molecular Weight352.25 g/mol
Exact Mass351.08
IUPAC Name[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium
SMILESC=[NH+]c1cccc(CCNC(=O)NCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H16Cl2N4O/c1-19-15-4-2-3-12(22-15)7-8-20-16(23)21-10-11-5-6-13(17)14(18)9-11/h2-6,9H,1,7-8,10H2,(H2,20,21,23)/p+1
InChIKeyDICRNDJFHLBDTG-UHFFFAOYSA-O
XLogP1.84
TPSA67.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[2-[6-(1H-pyrrol-3-yl)-2-pyridinyl]ethyl]urea
CID 91021481
1-[(3,4-dichlorophenyl)methyl]-3-[2-(6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-2-yl)ethyl]urea
CID 71590501
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 59018321
1-[2-(8-acetyl-6,7-dihydro-5H-1,8-naphthyridin-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 68524336
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
N-[2-(3,4-dichlorophenyl)ethyl]-2-oxopropanamide
CID 110478308
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
1-[2-(4-methoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 51290894
1-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 3844619
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-benzyl-3-[2-[2-(methylamino)-1,3-thiazol-4-yl]ethyl]urea
CID 110397912
1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 110307179

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium?
The IUPAC name of [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium (CID 90728318) is [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium.
What is the SMILES notation for [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium?
The canonical SMILES for [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium is C=[NH+]c1cccc(CCNC(=O)NCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium?
The InChIKey is DICRNDJFHLBDTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16Cl2N4O/c1-19-15-4-2-3-12(22-15)7-8-20-16(23)21-10-11-5-6-13(17)14(18)9-11/h2-6,9H,1,7-8,10H2,(H2,20,21,23)/p+1.
What are the key properties of [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium?
[6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium has a molecular weight of 352.25 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(3,4-dichlorophenyl)methylcarbamoylamino]ethyl]-2-pyridinyl]-methylideneazanium is sourced from PubChem (CID 90728318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).