butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate

C18H29N3O2 — CID 150450633

IUPACbutyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
SMILESCCCCOC(=O)N1CCCN(c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O2/c1-4-5-15-23-18(22)21-12-6-11-20(13-14-21)17-9-7-16(8-10-17)19(2)3/h7-10H,4-6,11-15H2,1-3H3
InChIKeyHNSHFZVYIWCGTP-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.20
Rot. Bonds5

About butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate

butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 150450633) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
PubChem CID150450633
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namebutyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
SMILESCCCCOC(=O)N1CCCN(c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C18H29N3O2/c1-4-5-15-23-18(22)21-12-6-11-20(13-14-21)17-9-7-16(8-10-17)19(2)3/h7-10H,4-6,11-15H2,1-3H3
InChIKeyHNSHFZVYIWCGTP-UHFFFAOYSA-N
XLogP3.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
propyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 69479549
butyl aziridine-1-carboxylate
CID 12641
4-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 155453460
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
4-[4-(dimethylamino)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113078773
1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-3-methylbutan-1-one
CID 113078712
benzyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 69365153
butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
butyl 4-oxoazepane-1-carboxylate
CID 23137098
cyclohexyl-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methanone
CID 113078713

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate (CID 150450633) is butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate is CCCCOC(=O)N1CCCN(c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HNSHFZVYIWCGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-5-15-23-18(22)21-12-6-11-20(13-14-21)17-9-7-16(8-10-17)19(2)3/h7-10H,4-6,11-15H2,1-3H3.
What are the key properties of butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate?
butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 150450633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).