1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea

C21H30N6O4 — CID 51961629

IUPAC1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2CCCCNC2=O)cc1NC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C21H30N6O4/c1-13-8-9-14(24-20(30)25-15-6-2-4-10-22-18(15)28)12-17(13)27-21(31)26-16-7-3-5-11-23-19(16)29/h8-9,12,15-16H,2-7,10-11H2,1H3,(H,22,28)(H,23,29)(H2,24,25,30)(H2,26,27,31)/t15-,16+/m1/s1
InChIKeyCISJWEXZCQCCSA-CVEARBPZSA-N
MW430.51 g/mol
LogP1.58
Rot. Bonds4

About 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea

1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 51961629) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID51961629
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2CCCCNC2=O)cc1NC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C21H30N6O4/c1-13-8-9-14(24-20(30)25-15-6-2-4-10-22-18(15)28)12-17(13)27-21(31)26-16-7-3-5-11-23-19(16)29/h8-9,12,15-16H,2-7,10-11H2,1H3,(H,22,28)(H,23,29)(H2,24,25,30)(H2,26,27,31)/t15-,16+/m1/s1
InChIKeyCISJWEXZCQCCSA-CVEARBPZSA-N
XLogP1.58
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 51.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
CID 2805571
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95601510
ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate
CID 54104528
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
1-(2-methoxy-3-pyridinyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030553
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95614995
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
N-cyclopentyl-2-[[3-[[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylphenyl]carbamoylamino]propanamide
CID 47075790
1-[(3R)-2-oxoazepan-3-yl]-3-(3-pyridin-2-yloxyphenyl)urea
CID 124608069
1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97335863
3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63188170

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea (CID 51961629) is 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea is Cc1ccc(NC(=O)N[C@@H]2CCCCNC2=O)cc1NC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is CISJWEXZCQCCSA-CVEARBPZSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-13-8-9-14(24-20(30)25-15-6-2-4-10-22-18(15)28)12-17(13)27-21(31)26-16-7-3-5-11-23-19(16)29/h8-9,12,15-16H,2-7,10-11H2,1H3,(H,22,28)(H,23,29)(H2,24,25,30)(H2,26,27,31)/t15-,16+/m1/s1.
What are the key properties of 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 430.51 g/mol, XLogP of 1.58, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 51961629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).