3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide

C27H25N5O4 — CID 16746235

IUPAC3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide
SMILESNC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H25N5O4/c28-26(33)16-24(31-27(34)15-19-8-5-7-18-6-1-2-10-22(18)19)20-11-12-23(25(14-20)32(35)36)30-17-21-9-3-4-13-29-21/h1-14,24,30H,15-17H2,(H2,28,33)(H,31,34)
InChIKeyUDOXRFYLEIYVNO-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.03
Rot. Bonds10

About 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide (PubChem CID 16746235) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide
PubChem CID16746235
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide
SMILESNC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H25N5O4/c28-26(33)16-24(31-27(34)15-19-8-5-7-18-6-1-2-10-22(18)19)20-11-12-23(25(14-20)32(35)36)30-17-21-9-3-4-13-29-21/h1-14,24,30H,15-17H2,(H2,28,33)(H,31,34)
InChIKeyUDOXRFYLEIYVNO-UHFFFAOYSA-N
XLogP4.03
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide
CID 24789208
3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]propanamide
CID 24789201
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
3-nitro-4-(pyridin-2-ylmethylamino)benzonitrile
CID 24903012
3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide
CID 16746162
3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 17474218
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-2-ylmethyl)butanamide
CID 9206028
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
(3R)-3-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 1266491
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
N-[3-amino-1-(2-nitrophenyl)-3-oxopropyl]pyridine-2-carboxamide
CID 143934438

Frequently Asked Questions

What is the IUPAC name of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide?
The IUPAC name of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide (CID 16746235) is 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide.
What is the SMILES notation for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide?
The canonical SMILES for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide is NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide?
The InChIKey is UDOXRFYLEIYVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c28-26(33)16-24(31-27(34)15-19-8-5-7-18-6-1-2-10-22(18)19)20-11-12-23(25(14-20)32(35)36)30-17-21-9-3-4-13-29-21/h1-14,24,30H,15-17H2,(H2,28,33)(H,31,34).
What are the key properties of 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide?
3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide has a molecular weight of 483.53 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]propanamide is sourced from PubChem (CID 16746235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).