heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate

C25H48N2O4 — CID 58338815

IUPACheptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate
SMILESCCCCCCCOC(=O)NCCC1(C)CCCC(NC(=O)OCCCCCCC)C1
InChIInChI=1S/C25H48N2O4/c1-4-6-8-10-12-19-30-23(28)26-18-17-25(3)16-14-15-22(21-25)27-24(29)31-20-13-11-9-7-5-2/h22H,4-21H2,1-3H3,(H,26,28)(H,27,29)
InChIKeySOYDGPAKJPUWSP-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.72
Rot. Bonds16

About heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate

heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate (PubChem CID 58338815) has the molecular formula C25H48N2O4 and a molecular weight of 440.67 g/mol. Its IUPAC name is heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nameheptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate
PubChem CID58338815
Molecular FormulaC25H48N2O4
Molecular Weight440.67 g/mol
Exact Mass440.36
IUPAC Nameheptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate
SMILESCCCCCCCOC(=O)NCCC1(C)CCCC(NC(=O)OCCCCCCC)C1
InChIInChI=1S/C25H48N2O4/c1-4-6-8-10-12-19-30-23(28)26-18-17-25(3)16-14-15-22(21-25)27-24(29)31-20-13-11-9-7-5-2/h22H,4-21H2,1-3H3,(H,26,28)(H,27,29)
InChIKeySOYDGPAKJPUWSP-UHFFFAOYSA-N
XLogP6.72
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
2-[7-[[3-[(2,2-difluoro-2-propoxyethoxy)carbonylamino]-1-methylcyclohexyl]methylcarbamoyloxy]heptoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59245603
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
CID 175015942
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
azane;octyl N-octylcarbamate
CID 175531380
hexadecyl N-[2-(4-hydroxypiperidin-1-yl)ethyl]carbamate
CID 18968656
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
methyl N-[4-[[4-(hexoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 170941393

Frequently Asked Questions

What is the IUPAC name of heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate?
The IUPAC name of heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate (CID 58338815) is heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate.
What is the SMILES notation for heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate?
The canonical SMILES for heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate is CCCCCCCOC(=O)NCCC1(C)CCCC(NC(=O)OCCCCCCC)C1.
What is the InChIKey of heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate?
The InChIKey is SOYDGPAKJPUWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O4/c1-4-6-8-10-12-19-30-23(28)26-18-17-25(3)16-14-15-22(21-25)27-24(29)31-20-13-11-9-7-5-2/h22H,4-21H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate?
heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate has a molecular weight of 440.67 g/mol, XLogP of 6.72, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl N-[3-[2-(heptoxycarbonylamino)ethyl]-3-methylcyclohexyl]carbamate is sourced from PubChem (CID 58338815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).