tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate

C22H39N3O2 — CID 143378309

IUPACtert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC1CCCCC1)CC1=CCC(CN)C=C1
InChIInChI=1S/C22H39N3O2/c1-22(2,3)27-21(26)25(17-19-12-10-18(16-23)11-13-19)15-7-14-24-20-8-5-4-6-9-20/h10,12-13,18,20,24H,4-9,11,14-17,23H2,1-3H3
InChIKeySQWTYMVMXHXOLH-UHFFFAOYSA-N
MW377.57 g/mol
LogP4.00
Rot. Bonds8

About tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate

tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate (PubChem CID 143378309) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate
PubChem CID143378309
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC Nametert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC1CCCCC1)CC1=CCC(CN)C=C1
InChIInChI=1S/C22H39N3O2/c1-22(2,3)27-21(26)25(17-19-12-10-18(16-23)11-13-19)15-7-14-24-20-8-5-4-6-9-20/h10,12-13,18,20,24H,4-9,11,14-17,23H2,1-3H3
InChIKeySQWTYMVMXHXOLH-UHFFFAOYSA-N
XLogP4.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate (CID 143378309) is tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate is CC(C)(C)OC(=O)N(CCCNC1CCCCC1)CC1=CCC(CN)C=C1.
What is the InChIKey of tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate?
The InChIKey is SQWTYMVMXHXOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-22(2,3)27-21(26)25(17-19-12-10-18(16-23)11-13-19)15-7-14-24-20-8-5-4-6-9-20/h10,12-13,18,20,24H,4-9,11,14-17,23H2,1-3H3.
What are the key properties of tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate?
tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate has a molecular weight of 377.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(cyclohexylamino)propyl]carbamate is sourced from PubChem (CID 143378309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).