butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate

C20H38N2O4 — CID 88612643

IUPACbutyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CC(C)(C)CC(C)(C(NC=O)OCCCC)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-25-17(21-15-23)20(5)13-16(12-19(3,4)14-20)22-18(24)26-11-9-7-2/h15-17H,6-14H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyGVIGPMTVYITZSD-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.99
Rot. Bonds11

About butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate

butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 88612643) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID88612643
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Namebutyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CC(C)(C)CC(C)(C(NC=O)OCCCC)C1
InChIInChI=1S/C20H38N2O4/c1-6-8-10-25-17(21-15-23)20(5)13-16(12-19(3,4)14-20)22-18(24)26-11-9-7-2/h15-17H,6-14H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyGVIGPMTVYITZSD-UHFFFAOYSA-N
XLogP3.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dodecyl N-[3-[dodecoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 88686919
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
O-butyl 2-amino-2-[5-(butylsulfanylcarbonylamino)-1,3,3-trimethylcyclohexyl]ethanethioate
CID 118660472
butyl N-(4-formylcyclohexyl)carbamate
CID 87266632
2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 112639940
(2S)-2-amino-N-(3,3,5,5-tetramethylcyclohexyl)hexanamide
CID 103951340
2-[[3-(1-isocyanatoethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 177174361
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081
1-oxobutan-2-yl 2-amino-2-[5-(butylcarbamoylamino)-1,3,3-trimethylcyclohexyl]acetate
CID 88936917
O-nonyl 2-amino-2-[1,3,3-trimethyl-5-(nonylsulfanylcarbonylamino)cyclohexyl]ethanethioate
CID 118660530

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 88612643) is butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCOC(=O)NC1CC(C)(C)CC(C)(C(NC=O)OCCCC)C1.
What is the InChIKey of butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is GVIGPMTVYITZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4/c1-6-8-10-25-17(21-15-23)20(5)13-16(12-19(3,4)14-20)22-18(24)26-11-9-7-2/h15-17H,6-14H2,1-5H3,(H,21,23)(H,22,24).
What are the key properties of butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate?
butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 370.53 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[butoxy(formamido)methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 88612643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).