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

C22H38N4O2 — CID 124546515

IUPAC1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H38N4O2/c27-21(25-13-19-11-15-3-5-17(19)9-15)23-7-1-2-8-24-22(28)26-14-20-12-16-4-6-18(20)10-16/h15-20H,1-14H2,(H2,23,25,27)(H2,24,26,28)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyRUORTZFIDQUBEV-RABCQHRBSA-N
MW390.57 g/mol
LogP3.24
Rot. Bonds9

About 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

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 (PubChem CID 124546515) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
PubChem CID124546515
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Name1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-[4-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylcarbamoylamino]butyl]urea
SMILESO=C(NCCCCNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C22H38N4O2/c27-21(25-13-19-11-15-3-5-17(19)9-15)23-7-1-2-8-24-22(28)26-14-20-12-16-4-6-18(20)10-16/h15-20H,1-14H2,(H2,23,25,27)(H2,24,26,28)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyRUORTZFIDQUBEV-RABCQHRBSA-N
XLogP3.24
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)propanoic acid
CID 55231648
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-ethylurea
CID 27276337
4-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007519
N-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)-2-chloroacetamide
CID 63684817
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-cyclohexylurea
CID 26974944
5-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-5-oxopentanoic acid
CID 63682016
N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-3-oxobutanamide
CID 98153784
2-[(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)methyl]pentanoic acid
CID 65226271
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylurea
CID 4682793
4-[2-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]-N,N-diethylbutanamide
CID 78892210
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCCNC(=O)NC[C@@H]1C[C@H]2CC[C@H]1C2)NC[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is RUORTZFIDQUBEV-RABCQHRBSA-N. The full InChI is InChI=1S/C22H38N4O2/c27-21(25-13-19-11-15-3-5-17(19)9-15)23-7-1-2-8-24-22(28)26-14-20-12-16-4-6-18(20)10-16/h15-20H,1-14H2,(H2,23,25,27)(H2,24,26,28)/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124546515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).