N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane

C27H37ClN4O3 — CID 142005682

IUPACN-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane
SMILESCCC.[H]/N=C(\c1ccccc1)c1cc(Cl)ccc1N(C)C(=O)CNC(=O)C(CC(N)=O)CC(C)C
InChIInChI=1S/C24H29ClN4O3.C3H8/c1-15(2)11-17(12-21(26)30)24(32)28-14-22(31)29(3)20-10-9-18(25)13-19(20)23(27)16-7-5-4-6-8-16;1-3-2/h4-10,13,15,17,27H,11-12,14H2,1-3H3,(H2,26,30)(H,28,32);3H2,1-2H3/b27-23+;
InChIKeyAHHRTOSPECRBHY-VZXOMLSWSA-N
MW501.07 g/mol
LogP4.79
Rot. Bonds10

About N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane

N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane (PubChem CID 142005682) has the molecular formula C27H37ClN4O3 and a molecular weight of 501.07 g/mol. Its IUPAC name is N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane.

Molecular Properties

Compound NameN-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane
PubChem CID142005682
Molecular FormulaC27H37ClN4O3
Molecular Weight501.07 g/mol
Exact Mass500.26
IUPAC NameN-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane
SMILESCCC.[H]/N=C(\c1ccccc1)c1cc(Cl)ccc1N(C)C(=O)CNC(=O)C(CC(N)=O)CC(C)C
InChIInChI=1S/C24H29ClN4O3.C3H8/c1-15(2)11-17(12-21(26)30)24(32)28-14-22(31)29(3)20-10-9-18(25)13-19(20)23(27)16-7-5-4-6-8-16;1-3-2/h4-10,13,15,17,27H,11-12,14H2,1-3H3,(H2,26,30)(H,28,32);3H2,1-2H3/b27-23+;
InChIKeyAHHRTOSPECRBHY-VZXOMLSWSA-N
XLogP4.79
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.07
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-[2-(benzenecarboximidoyl)-N-methylanilino]-2-oxoethyl]-N'-benzyl-2-(2-methylpropyl)butanediamide;prop-1-ene
CID 142005665
2-(benzenecarboximidoyl)-4-chloro-N,N-dimethylaniline
CID 142255330
butanoic acid;N-[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl]benzamide
CID 21153641
N-[2-(benzenecarboximidoyl)-4-chlorophenyl]-3-ethyl-N-[2-oxo-2-(phenylsulfanylamino)ethyl]pentanamide
CID 169181197
2-amino-N-[2-(2-benzoyl-4-chloro-N-propan-2-ylanilino)acetyl]acetamide
CID 3057617
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
CID 54068731
[2-[4-chloro-2-(2-chlorobenzoyl)-N-methylanilino]-2-oxoethyl] carbamimidothioate
CID 3080496
2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
CID 62493913
ethyl 5-chloro-2-[methyl-[3-(N-methylanilino)-3-sulfanylidenepropanoyl]amino]benzoate
CID 11058568
ethyl 2-[1-[(Z)-[[5-chloro-2-[formyl(methyl)amino]phenyl]-phenylmethylidene]amino]ethylamino]acetate
CID 142255036
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 70563004
2-[bis(2-methylpropyl)amino]-5-chlorobenzenecarboximidamide
CID 62494094

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane?
The IUPAC name of N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane (CID 142005682) is N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane.
What is the SMILES notation for N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane?
The canonical SMILES for N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane is CCC.[H]/N=C(\c1ccccc1)c1cc(Cl)ccc1N(C)C(=O)CNC(=O)C(CC(N)=O)CC(C)C.
What is the InChIKey of N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane?
The InChIKey is AHHRTOSPECRBHY-VZXOMLSWSA-N. The full InChI is InChI=1S/C24H29ClN4O3.C3H8/c1-15(2)11-17(12-21(26)30)24(32)28-14-22(31)29(3)20-10-9-18(25)13-19(20)23(27)16-7-5-4-6-8-16;1-3-2/h4-10,13,15,17,27H,11-12,14H2,1-3H3,(H2,26,30)(H,28,32);3H2,1-2H3/b27-23+;.
What are the key properties of N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane?
N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane has a molecular weight of 501.07 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(benzenecarboximidoyl)-4-chloro-N-methylanilino]-2-oxoethyl]-2-(2-methylpropyl)butanediamide;propane is sourced from PubChem (CID 142005682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).