1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea

C18H26N2O3 — CID 97055333

IUPAC1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea
SMILESCc1ccc(CNC(=O)NC[C@@H](O)C2CC2)c(OCC2CC2)c1
InChIInChI=1S/C18H26N2O3/c1-12-2-5-15(17(8-12)23-11-13-3-4-13)9-19-18(22)20-10-16(21)14-6-7-14/h2,5,8,13-14,16,21H,3-4,6-7,9-11H2,1H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyZNBMQISXTQFPCW-MRXNPFEDSA-N
MW318.42 g/mol
LogP2.35
Rot. Bonds8

About 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea

1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea (PubChem CID 97055333) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea
PubChem CID97055333
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea
SMILESCc1ccc(CNC(=O)NC[C@@H](O)C2CC2)c(OCC2CC2)c1
InChIInChI=1S/C18H26N2O3/c1-12-2-5-15(17(8-12)23-11-13-3-4-13)9-19-18(22)20-10-16(21)14-6-7-14/h2,5,8,13-14,16,21H,3-4,6-7,9-11H2,1H3,(H2,19,20,22)/t16-/m1/s1
InChIKeyZNBMQISXTQFPCW-MRXNPFEDSA-N
XLogP2.35
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea with MolForge

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Related Compounds

4-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-3-methoxybutanamide
CID 120593809
1-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-[(2,4-dimethylphenyl)methyl]urea
CID 110911367
3-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]benzamide
CID 119811442
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-3-phenylpropanamide
CID 119339475
2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfonylbutanamide
CID 119957687
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119811430
5-[[2-(cyclopropylmethoxy)-4-methylphenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119159652
1-[(3-hydroxycyclopentyl)methyl]-3-[(4-methyl-2-propan-2-yloxyphenyl)methyl]urea
CID 86819026
2-[2-(cyclopropylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117344706
N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119811417
1-tert-butyl-3-[(2-ethoxy-4-methylphenyl)methyl]urea
CID 136514356

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea (CID 97055333) is 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea is Cc1ccc(CNC(=O)NC[C@@H](O)C2CC2)c(OCC2CC2)c1.
What is the InChIKey of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea?
The InChIKey is ZNBMQISXTQFPCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-2-5-15(17(8-12)23-11-13-3-4-13)9-19-18(22)20-10-16(21)14-6-7-14/h2,5,8,13-14,16,21H,3-4,6-7,9-11H2,1H3,(H2,19,20,22)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea?
1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-3-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]urea is sourced from PubChem (CID 97055333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).