1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea

C25H36N4O2 — CID 98153440

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1NC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C25H36N4O2/c1-15-2-7-22(28-24(30)26-13-20-10-16-3-5-18(20)8-16)12-23(15)29-25(31)27-14-21-11-17-4-6-19(21)9-17/h2,7,12,16-21H,3-6,8-11,13-14H2,1H3,(H2,26,28,30)(H2,27,29,31)/t16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyFCHPHCIYHHHYAK-ZPLOVTKXSA-N
MW424.59 g/mol
LogP5.11
Rot. Bonds6

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea (PubChem CID 98153440) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea
PubChem CID98153440
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1NC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C25H36N4O2/c1-15-2-7-22(28-24(30)26-13-20-10-16-3-5-18(20)8-16)12-23(15)29-25(31)27-14-21-11-17-4-6-19(21)9-17/h2,7,12,16-21H,3-6,8-11,13-14H2,1H3,(H2,26,28,30)(H2,27,29,31)/t16-,17+,18-,19-,20+,21+/m1/s1
InChIKeyFCHPHCIYHHHYAK-ZPLOVTKXSA-N
XLogP5.11
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea with MolForge

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Related Compounds

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(3,4-dichlorophenyl)urea
CID 98157357
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[4-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 98153955
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-(4-fluorophenyl)urea
CID 43835669
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648977
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-dichlorophenyl)urea
CID 40648978
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-difluorophenyl)urea
CID 124922617
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 98755984
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
CID 124546515
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-hydroxy-3-methylbenzamide
CID 103956855
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea (CID 98153440) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea is Cc1ccc(NC(=O)NC[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1NC(=O)NC[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea?
The InChIKey is FCHPHCIYHHHYAK-ZPLOVTKXSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-15-2-7-22(28-24(30)26-13-20-10-16-3-5-18(20)8-16)12-23(15)29-25(31)27-14-21-11-17-4-6-19(21)9-17/h2,7,12,16-21H,3-6,8-11,13-14H2,1H3,(H2,26,28,30)(H2,27,29,31)/t16-,17+,18-,19-,20+,21+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea has a molecular weight of 424.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[3-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]-4-methylphenyl]urea is sourced from PubChem (CID 98153440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).