cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide

C19H29N3O4 — CID 100613905

IUPACcis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCC[C@@H]1N[C@H](C)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H29N3O4/c1-12(22-15-7-5-6-14(15)19(24)20-2)18(23)21-11-13-8-9-16(25-3)17(10-13)26-4/h8-10,12,14-15,22H,5-7,11H2,1-4H3,(H,20,24)(H,21,23)/t12-,14-,15+/m1/s1
InChIKeyVUMAHBHDBYLQRL-YUELXQCFSA-N
MW363.46 g/mol
LogP1.21
Rot. Bonds8

About cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide

cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide (PubChem CID 100613905) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
PubChem CID100613905
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namecis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCC[C@@H]1N[C@H](C)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H29N3O4/c1-12(22-15-7-5-6-14(15)19(24)20-2)18(23)21-11-13-8-9-16(25-3)17(10-13)26-4/h8-10,12,14-15,22H,5-7,11H2,1-4H3,(H,20,24)(H,21,23)/t12-,14-,15+/m1/s1
InChIKeyVUMAHBHDBYLQRL-YUELXQCFSA-N
XLogP1.21
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
N-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 94456240
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
2-(benzhydrylamino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 46631034
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
CID 8729718
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983969
1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide (CID 100613905) is cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@@H]1CCC[C@@H]1N[C@H](C)C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
The InChIKey is VUMAHBHDBYLQRL-YUELXQCFSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12(22-15-7-5-6-14(15)19(24)20-2)18(23)21-11-13-8-9-16(25-3)17(10-13)26-4/h8-10,12,14-15,22H,5-7,11H2,1-4H3,(H,20,24)(H,21,23)/t12-,14-,15+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide?
cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]amino]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 100613905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).