1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C20H31N3O2 — CID 99815147

IUPAC1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccc1CN1CCCC1)C1CCOCC1
InChIInChI=1S/C20H31N3O2/c1-16(17-8-12-25-13-9-17)22-20(24)21-14-18-6-2-3-7-19(18)15-23-10-4-5-11-23/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H2,21,22,24)/t16-/m1/s1
InChIKeyYHUHDWWKQOMXAA-MRXNPFEDSA-N
MW345.49 g/mol
LogP2.90
Rot. Bonds6

About 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 99815147) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID99815147
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESC[C@@H](NC(=O)NCc1ccccc1CN1CCCC1)C1CCOCC1
InChIInChI=1S/C20H31N3O2/c1-16(17-8-12-25-13-9-17)22-20(24)21-14-18-6-2-3-7-19(18)15-23-10-4-5-11-23/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H2,21,22,24)/t16-/m1/s1
InChIKeyYHUHDWWKQOMXAA-MRXNPFEDSA-N
XLogP2.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyclopropylethyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 134001880
2-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799386
1-[cyclopropyl(phenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46673701
2-[2-[(1-cyclopropylethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81318367
2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120801606
2-amino-N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(oxan-4-yl)acetamide;trihydrochloride
CID 120801605
2-chloro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 43346970
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
1-[2-(2-ethoxyphenyl)ethyl]-3-[(1S)-1-(oxan-4-yl)ethyl]urea
CID 97058604
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-piperidin-4-ylbutanamide
CID 119869671
1-methoxy-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 47160584
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 120502633

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 99815147) is 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is C[C@@H](NC(=O)NCc1ccccc1CN1CCCC1)C1CCOCC1.
What is the InChIKey of 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is YHUHDWWKQOMXAA-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-16(17-8-12-25-13-9-17)22-20(24)21-14-18-6-2-3-7-19(18)15-23-10-4-5-11-23/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H2,21,22,24)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 345.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(oxan-4-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 99815147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).