N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide

C14H16ClN5O — CID 29032604

IUPACN-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide
SMILESN#CCN(CC#N)CCCC(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C14H16ClN5O/c15-11-3-4-12(18)13(10-11)19-14(21)2-1-7-20(8-5-16)9-6-17/h3-4,10H,1-2,7-9,18H2,(H,19,21)
InChIKeyRTMSYBGEHYGCAF-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.99
Rot. Bonds7

About N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide

N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide (PubChem CID 29032604) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide.

Molecular Properties

Compound NameN-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide
PubChem CID29032604
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC NameN-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide
SMILESN#CCN(CC#N)CCCC(=O)Nc1cc(Cl)ccc1N
InChIInChI=1S/C14H16ClN5O/c15-11-3-4-12(18)13(10-11)19-14(21)2-1-7-20(8-5-16)9-6-17/h3-4,10H,1-2,7-9,18H2,(H,19,21)
InChIKeyRTMSYBGEHYGCAF-UHFFFAOYSA-N
XLogP1.99
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790772
N-(2-amino-5-chlorophenyl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 54879333
N-(2-amino-5-chlorophenyl)-2-[bis(2-hydroxyethyl)amino]acetamide
CID 61243364
N-(2-amino-5-chlorophenyl)-4-phenoxybutanamide
CID 28515757
N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide
CID 18071045
N-(2-amino-5-chlorophenyl)-4-[methyl(thiolan-3-yl)amino]butanamide
CID 43296286
N-(2-amino-5-chlorophenyl)-4-imidazol-1-ylbutanamide
CID 16788832
N-(2-amino-5-chlorophenyl)-4-cyclopentylsulfinylbutanamide
CID 63115237
N-(2-amino-5-chlorophenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 16786560
N-(2-amino-5-chlorophenyl)-3-[cyclopropylmethyl(methyl)amino]propanamide
CID 54884054
N-(2-amino-5-chlorophenyl)-2-ethylsulfonylacetamide
CID 43444676
N-(2-amino-4-chlorophenyl)-4-[methyl(propan-2-yl)amino]butanamide
CID 16790182

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide?
The IUPAC name of N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide (CID 29032604) is N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide.
What is the SMILES notation for N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide?
The canonical SMILES for N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide is N#CCN(CC#N)CCCC(=O)Nc1cc(Cl)ccc1N.
What is the InChIKey of N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide?
The InChIKey is RTMSYBGEHYGCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c15-11-3-4-12(18)13(10-11)19-14(21)2-1-7-20(8-5-16)9-6-17/h3-4,10H,1-2,7-9,18H2,(H,19,21).
What are the key properties of N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide?
N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide has a molecular weight of 305.77 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide is sourced from PubChem (CID 29032604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).