2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C25H28N4O2 — CID 122531579

IUPAC2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCNC(C)C(=O)NC1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)
InChIKeySFOIEDLMYJHJGW-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.92
Rot. Bonds5

About 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 122531579) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
PubChem CID122531579
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
SMILESCNC(C)C(=O)NC1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30)
InChIKeySFOIEDLMYJHJGW-UHFFFAOYSA-N
XLogP2.92
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(methylamino)-N-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 72714293
(2S)-2-(methylamino)-N-[1-(3-methylbutyl)-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 155198981
2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 118077351
2-(methylamino)-N-[(3S)-5-(naphthalen-1-ylmethyl)-4-oxo-1-(2-phenylacetyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
CID 135305106
(2S)-2-(methylamino)-N-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]propanamide
CID 155199039
tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 122531386
2-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 140741195
(3S)-N-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide
CID 118077219
(2S)-2-(methylamino)-N-[(3S)-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-prop-2-enoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 155739735
(2S)-N-[(3S)-1-[(7-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948552
N-methyl-3-[2-(methylamino)propanoylamino]-5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carboxamide;hydrochloride
CID 118077290
(2S)-N-[1-[(3-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 134238938

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The IUPAC name of 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 122531579) is 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The canonical SMILES for 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CNC(C)C(=O)NC1CN(C)c2ccccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
The InChIKey is SFOIEDLMYJHJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-17(26-2)24(30)27-21-16-28(3)22-13-6-7-14-23(22)29(25(21)31)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-14,17,21,26H,15-16H2,1-3H3,(H,27,30).
What are the key properties of 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide?
2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 416.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 122531579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).