(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide

C25H30N4O2 — CID 135622575

IUPAC(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-16,19H,2-3,9-10,17-18,26H2,1H3,(H,27,28,31)/b16-15+/t19-/m0/s1
InChIKeyXPFQZDBFTOBWKJ-VVLLFNJHSA-N
MW418.54 g/mol
LogP4.05
Rot. Bonds10

About (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide

(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 135622575) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
PubChem CID135622575
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H30N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-16,19H,2-3,9-10,17-18,26H2,1H3,(H,27,28,31)/b16-15+/t19-/m0/s1
InChIKeyXPFQZDBFTOBWKJ-VVLLFNJHSA-N
XLogP4.05
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopentanecarboxamide
CID 135619367
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
N-(6-aminohexyl)-3,5,5-trimethyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]hexanamide
CID 135533966
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619232
N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
N-(6-aminohexyl)-4-hexyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135542785
1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135500162
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
CID 135622605
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(2-phenoxyacetyl)amino]hexylazanium
CID 135772103
(E)-N-butyl-N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 42711527
(E)-N-(6-aminohexyl)-3-phenyl-N-[(E)-3-phenylprop-2-enoyl]prop-2-enamide
CID 141367752

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide (CID 135622575) is (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
The InChIKey is XPFQZDBFTOBWKJ-VVLLFNJHSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-19(24-27-22-14-8-7-13-21(22)25(31)28-24)29(18-10-3-2-9-17-26)23(30)16-15-20-11-5-4-6-12-20/h4-8,11-16,19H,2-3,9-10,17-18,26H2,1H3,(H,27,28,31)/b16-15+/t19-/m0/s1.
What are the key properties of (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide?
(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 418.54 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135622575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).