1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea

C25H42N6O2 — CID 51961645

IUPAC1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2CCC[C@H](C)C2)cc1NC(=O)NCCN1CCC[C@@H](C)C1
InChIInChI=1S/C25H42N6O2/c1-19-6-4-12-30(17-19)14-10-26-24(32)28-22-9-8-21(3)23(16-22)29-25(33)27-11-15-31-13-5-7-20(2)18-31/h8-9,16,19-20H,4-7,10-15,17-18H2,1-3H3,(H2,26,28,32)(H2,27,29,33)/t19-,20+/m0/s1
InChIKeyLAWIIMSDQPCEHO-VQTJNVASSA-N
MW458.65 g/mol
LogP3.70
Rot. Bonds8

About 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea

1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea (PubChem CID 51961645) has the molecular formula C25H42N6O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
PubChem CID51961645
Molecular FormulaC25H42N6O2
Molecular Weight458.65 g/mol
Exact Mass458.34
IUPAC Name1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
SMILESCc1ccc(NC(=O)NCCN2CCC[C@H](C)C2)cc1NC(=O)NCCN1CCC[C@@H](C)C1
InChIInChI=1S/C25H42N6O2/c1-19-6-4-12-30(17-19)14-10-26-24(32)28-22-9-8-21(3)23(16-22)29-25(33)27-11-15-31-13-5-7-20(2)18-31/h8-9,16,19-20H,4-7,10-15,17-18H2,1-3H3,(H2,26,28,32)(H2,27,29,33)/t19-,20+/m0/s1
InChIKeyLAWIIMSDQPCEHO-VQTJNVASSA-N
XLogP3.70
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea
CID 99845473
2-methyl-N-[4-methyl-3-[2-(4-methylpiperidin-1-yl)ethylcarbamoylamino]phenyl]propanamide
CID 47041609
methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
N-[(3,4-dimethylphenyl)carbamoyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 9275400
4-(cyclopropylcarbamoylamino)-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]benzamide
CID 94611653
2-methyl-N-[4-methyl-3-[4-(4-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]propanamide
CID 55743134
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
CID 97438260
N-(5-fluoro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 51454328
N-(3-amino-4-methylphenyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 43375487
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
N-[2-methyl-5-[2-[(2S)-1-methylpyrrolidin-2-yl]ethylcarbamoylamino]phenyl]cyclopentanecarboxamide
CID 125169332
(3S)-1-[2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)carbamoylamino]ethyl]piperidine-3-carboxamide
CID 97438336

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea (CID 51961645) is 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea is Cc1ccc(NC(=O)NCCN2CCC[C@H](C)C2)cc1NC(=O)NCCN1CCC[C@@H](C)C1.
What is the InChIKey of 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea?
The InChIKey is LAWIIMSDQPCEHO-VQTJNVASSA-N. The full InChI is InChI=1S/C25H42N6O2/c1-19-6-4-12-30(17-19)14-10-26-24(32)28-22-9-8-21(3)23(16-22)29-25(33)27-11-15-31-13-5-7-20(2)18-31/h8-9,16,19-20H,4-7,10-15,17-18H2,1-3H3,(H2,26,28,32)(H2,27,29,33)/t19-,20+/m0/s1.
What are the key properties of 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea?
1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea has a molecular weight of 458.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]ethylcarbamoylamino]phenyl]-3-[2-[(3R)-3-methylpiperidin-1-yl]ethyl]urea is sourced from PubChem (CID 51961645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).