N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide

C27H24N4O3 — CID 171821387

IUPACN'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
SMILES[H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NC1(C#N)CC1)[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H24N4O3/c1-17(20-12-6-9-18-7-2-4-10-21(18)20)23(29)24(32)22-11-5-3-8-19(22)15-30-25(33)26(34)31-27(16-28)13-14-27/h2-12,17,29H,13-15H2,1H3,(H,30,33)(H,31,34)/b29-23-/t17-/m1/s1
InChIKeyRNMACBUVNSNTAH-LXKSJMJGSA-N
MW452.51 g/mol
LogP3.63
Rot. Bonds7

About N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide

N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide (PubChem CID 171821387) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
PubChem CID171821387
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide
SMILES[H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NC1(C#N)CC1)[C@H](C)c1cccc2ccccc12
InChIInChI=1S/C27H24N4O3/c1-17(20-12-6-9-18-7-2-4-10-21(18)20)23(29)24(32)22-11-5-3-8-19(22)15-30-25(33)26(34)31-27(16-28)13-14-27/h2-12,17,29H,13-15H2,1H3,(H,30,33)(H,31,34)/b29-23-/t17-/m1/s1
InChIKeyRNMACBUVNSNTAH-LXKSJMJGSA-N
XLogP3.63
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-3-cyanoprop-2-enyl]-N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]oxamide
CID 171821949
N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]-N-[(E)-4-oxopent-2-enyl]oxamide
CID 171822344
2-naphthalen-1-ylpropanehydrazide
CID 116843953
2-hydroxyacetaldehyde;N'-[[2-(1-naphthalen-1-ylethylcarbamoyl)phenyl]methyl]-N-propyloxamide
CID 171821660
N'-[[2-[2-[1-[2-chloro-3-(4-fluorophenyl)phenyl]cyclopropyl]-2-iminoacetyl]phenyl]methyl]-N-(cyanomethyl)oxamide
CID 174363487
CID 171822118
CID 171822118
N-[(E)-5-(dimethylamino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364412
N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
(3R)-N-(1-cyanocyclopentyl)-3-(1H-indol-3-yl)butanamide
CID 99798995
N-[(2-methylphenyl)methyl]-2-(1-naphthalen-1-ylethylamino)propanamide
CID 112811629
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-(1-hydroxycyclopentyl)-N-(naphthalen-1-ylmethyl)acetamide
CID 111536548

Frequently Asked Questions

What is the IUPAC name of N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide?
The IUPAC name of N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide (CID 171821387) is N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide.
What is the SMILES notation for N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide?
The canonical SMILES for N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide is [H]/N=C(\C(=O)c1ccccc1CNC(=O)C(=O)NC1(C#N)CC1)[C@H](C)c1cccc2ccccc12.
What is the InChIKey of N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide?
The InChIKey is RNMACBUVNSNTAH-LXKSJMJGSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-17(20-12-6-9-18-7-2-4-10-21(18)20)23(29)24(32)22-11-5-3-8-19(22)15-30-25(33)26(34)31-27(16-28)13-14-27/h2-12,17,29H,13-15H2,1H3,(H,30,33)(H,31,34)/b29-23-/t17-/m1/s1.
What are the key properties of N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide?
N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide has a molecular weight of 452.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-cyanocyclopropyl)-N-[[2-[(3R)-2-imino-3-naphthalen-1-ylbutanoyl]phenyl]methyl]oxamide is sourced from PubChem (CID 171821387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).