butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate

C27H37N3O3 — CID 22941020

IUPACbutyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
SMILESCCCCOC(=O)N1CC1CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCCC
InChIInChI=1S/C27H37N3O3/c1-3-5-12-22-18-29(26(31)25-14-9-11-21-10-7-8-13-24(21)25)16-15-28(22)19-23-20-30(23)27(32)33-17-6-4-2/h7-11,13-14,22-23H,3-6,12,15-20H2,1-2H3/t22-,23?,30?/m0/s1
InChIKeyIBDXKWOEXZZKNA-QCBYUQAPSA-N
MW451.61 g/mol
LogP4.78
Rot. Bonds9

About butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate

butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate (PubChem CID 22941020) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
PubChem CID22941020
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Namebutyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate
SMILESCCCCOC(=O)N1CC1CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCCC
InChIInChI=1S/C27H37N3O3/c1-3-5-12-22-18-29(26(31)25-14-9-11-21-10-7-8-13-24(21)25)16-15-28(22)19-23-20-30(23)27(32)33-17-6-4-2/h7-11,13-14,22-23H,3-6,12,15-20H2,1-2H3/t22-,23?,30?/m0/s1
InChIKeyIBDXKWOEXZZKNA-QCBYUQAPSA-N
XLogP4.78
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 11603248
[(3S)-3-butyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;dihydrochloride
CID 22941045
[(3S)-4-[(2R)-2-amino-3-hydroxypropyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 172716930
[4-[2-amino-3-(2-phenylmethoxyphenyl)propyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 11663795
[(3S)-4-[(3-benzylimidazol-4-yl)methyl]-3-butylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390963
[(3S)-4-[(2R)-2-amino-3-sulfanylpropyl]-3-(2-propoxyethyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 22884059
[(3S)-3-butyl-4-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 15390969
[(3S)-3-butyl-4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-naphthalen-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 22941044
(3-butylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 56993036
[3-butyl-4-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 57161066
2-amino-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pentan-1-one
CID 75418356
(3R)-N-ethoxy-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 31099034

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate?
The IUPAC name of butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate (CID 22941020) is butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate.
What is the SMILES notation for butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate?
The canonical SMILES for butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate is CCCCOC(=O)N1CC1CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCCC.
What is the InChIKey of butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate?
The InChIKey is IBDXKWOEXZZKNA-QCBYUQAPSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-3-5-12-22-18-29(26(31)25-14-9-11-21-10-7-8-13-24(21)25)16-15-28(22)19-23-20-30(23)27(32)33-17-6-4-2/h7-11,13-14,22-23H,3-6,12,15-20H2,1-2H3/t22-,23?,30?/m0/s1.
What are the key properties of butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate?
butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(2S)-2-butyl-4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]aziridine-1-carboxylate is sourced from PubChem (CID 22941020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).