tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate

C29H47N4O5- — CID 18173998

IUPACtert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCCCC3CCCCC3)CC2)cc1.O=C[O-]
InChIInChI=1S/C28H46N4O3.CH2O2/c1-28(2,3)35-27(34)30-19-15-23-11-13-24(14-12-23)31-25-16-20-32(21-17-25)26(33)29-18-7-10-22-8-5-4-6-9-22;2-1-3/h11-14,22,25,31H,4-10,15-21H2,1-3H3,(H,29,33)(H,30,34);1H,(H,2,3)/p-1
InChIKeySUCCETVAYULNPG-UHFFFAOYSA-M
MW531.72 g/mol
LogP4.07
Rot. Bonds9

About tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate

tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate (PubChem CID 18173998) has the molecular formula C29H47N4O5- and a molecular weight of 531.72 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
PubChem CID18173998
Molecular FormulaC29H47N4O5-
Molecular Weight531.72 g/mol
Exact Mass531.36
IUPAC Nametert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate
SMILESCC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCCCC3CCCCC3)CC2)cc1.O=C[O-]
InChIInChI=1S/C28H46N4O3.CH2O2/c1-28(2,3)35-27(34)30-19-15-23-11-13-24(14-12-23)31-25-16-20-32(21-17-25)26(33)29-18-7-10-22-8-5-4-6-9-22;2-1-3/h11-14,22,25,31H,4-10,15-21H2,1-3H3,(H,29,33)(H,30,34);1H,(H,2,3)/p-1
InChIKeySUCCETVAYULNPG-UHFFFAOYSA-M
XLogP4.07
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[[1-(cyclopentylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate
CID 18173596
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CID 18173840
tert-butyl N-[2-[4-[[1-(1H-indole-3-carbonyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate
CID 18173857
N-(3-cyclohexylpropyl)-4-ethylpiperazine-1-carboxamide
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tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
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(1-deuterio-2-methylpropan-2-yl) N-(3-cyclohexylpropyl)carbamate
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4-(cyclohexylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 55913020
4-[4-(2-aminoethyl)anilino]-N-[3-(dimethylamino)-3-oxopropyl]piperidine-1-carboxamide
CID 18173951
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
2-[1-(3-cyclopentylpropylcarbamoyl)piperidin-4-yl]acetic acid
CID 106005309
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
4-(cyclohexylmethyl)-N-[3-(4-hydroxyphenyl)propyl]-1,4-diazepane-1-carboxamide
CID 86973304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
The IUPAC name of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate (CID 18173998) is tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate.
What is the SMILES notation for tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
The canonical SMILES for tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate is CC(C)(C)OC(=O)NCCc1ccc(NC2CCN(C(=O)NCCCC3CCCCC3)CC2)cc1.O=C[O-].
What is the InChIKey of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
The InChIKey is SUCCETVAYULNPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H46N4O3.CH2O2/c1-28(2,3)35-27(34)30-19-15-23-11-13-24(14-12-23)31-25-16-20-32(21-17-25)26(33)29-18-7-10-22-8-5-4-6-9-22;2-1-3/h11-14,22,25,31H,4-10,15-21H2,1-3H3,(H,29,33)(H,30,34);1H,(H,2,3)/p-1.
What are the key properties of tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate?
tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate has a molecular weight of 531.72 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[1-(3-cyclohexylpropylcarbamoyl)piperidin-4-yl]amino]phenyl]ethyl]carbamate formate is sourced from PubChem (CID 18173998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).