benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate

C19H21N3O3 — CID 110798888

IUPACbenzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H21N3O3/c23-18(17-7-9-20-10-8-17)21-11-4-12-22(14-13-21)19(24)25-15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyLKBJCPUEMXQPTN-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.57
Rot. Bonds3

About benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate

benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110798888) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110798888
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Namebenzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C19H21N3O3/c23-18(17-7-9-20-10-8-17)21-11-4-12-22(14-13-21)19(24)25-15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2
InChIKeyLKBJCPUEMXQPTN-UHFFFAOYSA-N
XLogP2.57
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
benzyl 4-(4-fluoro-3-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110809156
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 4-(4-ethoxycarbonyloxybenzoyl)piperazine-1-carboxylate
CID 108567593
benzyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568481

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 110798888) is benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is LKBJCPUEMXQPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(17-7-9-20-10-8-17)21-11-4-12-22(14-13-21)19(24)25-15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2.
What are the key properties of benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate?
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).