tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate

C18H31N5O2 — CID 91459698

IUPACtert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C1\C(CCC)=NCCN=C1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N5O2/c1-5-6-14-15(19)16(21-10-9-20-14)22-13-7-11-23(12-8-13)17(24)25-18(2,3)4/h13,19H,5-12H2,1-4H3,(H,21,22)/b19-15+
InChIKeyFFUXFQRSNHTOTD-XDJHFCHBSA-N
MW349.48 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate (PubChem CID 91459698) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate
PubChem CID91459698
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nametert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate
SMILES[H]/N=C1\C(CCC)=NCCN=C1NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N5O2/c1-5-6-14-15(19)16(21-10-9-20-14)22-13-7-11-23(12-8-13)17(24)25-18(2,3)4/h13,19H,5-12H2,1-4H3,(H,21,22)/b19-15+
InChIKeyFFUXFQRSNHTOTD-XDJHFCHBSA-N
XLogP2.65
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[C-(1-amino-1-fluoroethyl)-N-ethylcarbonimidoyl]piperidin-4-yl]carbamate
CID 170121057
tert-butyl N-[1-(ethylamino)-1-methyliminopentan-2-yl]-N-methylcarbamate
CID 123848410
Tert-butyl 4-amino-2-iminopiperidine-1-carboxylate
CID 139825301
Tert-butyl 4-amino-2-carbamimidoylpiperidine-1-carboxylate
CID 145777403
Tert-butyl 4-(ethyliminomethylamino)-2-methylpiperidine-1-carboxylate
CID 169694052
tert-butyl N-[1-(N-butylidene-N'-methylcarbamimidoyl)piperidin-4-yl]carbamate
CID 174043427
Tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate;hydrochloride
CID 42643252
Tert-butyl 12-(cyclohexylamino)-3,7,11-triazaspiro[5.6]dodec-11-ene-3-carboxylate
CID 42643253
Tert-butyl 5-(tert-butylamino)-1,4,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 45379584
Tert-butyl 5-(tert-butylamino)-1,4,8-triazaspiro[5.5]undec-4-ene-8-carboxylate
CID 71695087
ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)piperidine-1-carboxylate
CID 79508435
tert-butyl 6-(cycloheptylamino)-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103397906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate (CID 91459698) is tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate is [H]/N=C1\C(CCC)=NCCN=C1NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate?
The InChIKey is FFUXFQRSNHTOTD-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-6-14-15(19)16(21-10-9-20-14)22-13-7-11-23(12-8-13)17(24)25-18(2,3)4/h13,19H,5-12H2,1-4H3,(H,21,22)/b19-15+.
What are the key properties of tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-imino-7-propyl-2,3-dihydro-1,4-diazepin-5-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 91459698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).