1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea

C18H27N3O3 — CID 124777389

IUPAC1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
SMILESCOc1cc(CN2CC[C@H](NC(=O)N[C@H]3C[C@@H]3C)C2)cc(OC)c1
InChIInChI=1S/C18H27N3O3/c1-12-6-17(12)20-18(22)19-14-4-5-21(11-14)10-13-7-15(23-2)9-16(8-13)24-3/h7-9,12,14,17H,4-6,10-11H2,1-3H3,(H2,19,20,22)/t12-,14-,17-/m0/s1
InChIKeyMQCXJIWQTCBAQW-JDFRZJQESA-N
MW333.43 g/mol
LogP1.99
Rot. Bonds6

About 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea

1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea (PubChem CID 124777389) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
PubChem CID124777389
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea
SMILESCOc1cc(CN2CC[C@H](NC(=O)N[C@H]3C[C@@H]3C)C2)cc(OC)c1
InChIInChI=1S/C18H27N3O3/c1-12-6-17(12)20-18(22)19-14-4-5-21(11-14)10-13-7-15(23-2)9-16(8-13)24-3/h7-9,12,14,17H,4-6,10-11H2,1-3H3,(H2,19,20,22)/t12-,14-,17-/m0/s1
InChIKeyMQCXJIWQTCBAQW-JDFRZJQESA-N
XLogP1.99
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea with MolForge

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Related Compounds

2-(4-aminophenyl)-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide;dihydrochloride
CID 119897115
4-amino-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]butanamide
CID 119897168
2-[(1S,4S)-4-aminocyclopent-2-en-1-yl]-N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]acetamide
CID 166301892
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-4-methoxypiperidine-4-carboxamide
CID 119897156
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 71921942
N-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 163351114
N-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-6-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 167940401
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
2-[[butylamino-[[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110045313
N-(1-benzylpyrrolidin-3-yl)-2,5-dimethoxybenzamide
CID 18156341
1-cyclopentyl-3-[(3R)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]urea
CID 95107233

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea?
The IUPAC name of 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea (CID 124777389) is 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea.
What is the SMILES notation for 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea?
The canonical SMILES for 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea is COc1cc(CN2CC[C@H](NC(=O)N[C@H]3C[C@@H]3C)C2)cc(OC)c1.
What is the InChIKey of 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea?
The InChIKey is MQCXJIWQTCBAQW-JDFRZJQESA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-6-17(12)20-18(22)19-14-4-5-21(11-14)10-13-7-15(23-2)9-16(8-13)24-3/h7-9,12,14,17H,4-6,10-11H2,1-3H3,(H2,19,20,22)/t12-,14-,17-/m0/s1.
What are the key properties of 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea?
1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea has a molecular weight of 333.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-[(1S,2S)-2-methylcyclopropyl]urea is sourced from PubChem (CID 124777389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).