ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

C27H44N6O4 — CID 142123408

IUPACethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NC1(N)CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C27H44N6O4/c1-5-37-25(35)30-24(33-15-17-36-18-16-33)29-22(19-26(2,3)4)23(34)31-27(28)11-13-32(14-12-27)20-21-9-7-6-8-10-21/h6-10,22H,5,11-20,28H2,1-4H3,(H,31,34)(H,29,30,35)/t22-/m0/s1
InChIKeyFQXZQQIUGHOEDJ-QFIPXVFZSA-N
MW516.69 g/mol
LogP2.29
Rot. Bonds7

About ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate

ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (PubChem CID 142123408) has the molecular formula C27H44N6O4 and a molecular weight of 516.69 g/mol. Its IUPAC name is ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
PubChem CID142123408
Molecular FormulaC27H44N6O4
Molecular Weight516.69 g/mol
Exact Mass516.34
IUPAC Nameethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate
SMILESCCOC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NC1(N)CCN(Cc2ccccc2)CC1)N1CCOCC1
InChIInChI=1S/C27H44N6O4/c1-5-37-25(35)30-24(33-15-17-36-18-16-33)29-22(19-26(2,3)4)23(34)31-27(28)11-13-32(14-12-27)20-21-9-7-6-8-10-21/h6-10,22H,5,11-20,28H2,1-4H3,(H,31,34)(H,29,30,35)/t22-/m0/s1
InChIKeyFQXZQQIUGHOEDJ-QFIPXVFZSA-N
XLogP2.29
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.69
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate (CID 142123408) is ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is CCOC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NC1(N)CCN(Cc2ccccc2)CC1)N1CCOCC1.
What is the InChIKey of ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
The InChIKey is FQXZQQIUGHOEDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H44N6O4/c1-5-37-25(35)30-24(33-15-17-36-18-16-33)29-22(19-26(2,3)4)23(34)31-27(28)11-13-32(14-12-27)20-21-9-7-6-8-10-21/h6-10,22H,5,11-20,28H2,1-4H3,(H,31,34)(H,29,30,35)/t22-/m0/s1.
What are the key properties of ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate?
ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate has a molecular weight of 516.69 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[(2S)-1-[(4-amino-1-benzylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-morpholin-4-ylcarbonimidoyl]carbamate is sourced from PubChem (CID 142123408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).