[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate

C25H36N2O3 — CID 174400711

IUPAC[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
SMILESCC(C)N(CCCCC(c1ccccc1)c1cc(CO)ccc1OC(N)=O)C(C)C
InChIInChI=1S/C25H36N2O3/c1-18(2)27(19(3)4)15-9-8-12-22(21-10-6-5-7-11-21)23-16-20(17-28)13-14-24(23)30-25(26)29/h5-7,10-11,13-14,16,18-19,22,28H,8-9,12,15,17H2,1-4H3,(H2,26,29)
InChIKeyHOZXRSWDUQVYIF-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.06
Rot. Bonds11

About [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate

[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate (PubChem CID 174400711) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate.

Molecular Properties

Compound Name[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
PubChem CID174400711
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate
SMILESCC(C)N(CCCCC(c1ccccc1)c1cc(CO)ccc1OC(N)=O)C(C)C
InChIInChI=1S/C25H36N2O3/c1-18(2)27(19(3)4)15-9-8-12-22(21-10-6-5-7-11-21)23-16-20(17-28)13-14-24(23)30-25(26)29/h5-7,10-11,13-14,16,18-19,22,28H,8-9,12,15,17H2,1-4H3,(H2,26,29)
InChIKeyHOZXRSWDUQVYIF-UHFFFAOYSA-N
XLogP5.06
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
CID 53258708
but-2-enedioic acid;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate
CID 67240666
[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] cyclopropanecarboxylate;hydrochloride
CID 20760553
[4-acetyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl acetate
CID 54447009
carbon dioxide;[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;prop-2-enoic acid
CID 157314540
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 15434420
5-O-[2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 1-O-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] pentanedioate
CID 10306018
but-2-enedioic acid;[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]methanol
CID 71258122
[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(2-methylpropanoyloxy)phenyl]methyl 2-methylpropanoate;propane
CID 143591064
[4-benzoyloxy-3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenyl]methyl benzoate;hydrochloride
CID 159684512
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-prop-2-enoxyphenyl]methanol
CID 130303258
[3-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-hydroxyphenyl]methyl benzoate
CID 151257385

Frequently Asked Questions

What is the IUPAC name of [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate?
The IUPAC name of [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate (CID 174400711) is [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate.
What is the SMILES notation for [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate?
The canonical SMILES for [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate is CC(C)N(CCCCC(c1ccccc1)c1cc(CO)ccc1OC(N)=O)C(C)C.
What is the InChIKey of [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate?
The InChIKey is HOZXRSWDUQVYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-18(2)27(19(3)4)15-9-8-12-22(21-10-6-5-7-11-21)23-16-20(17-28)13-14-24(23)30-25(26)29/h5-7,10-11,13-14,16,18-19,22,28H,8-9,12,15,17H2,1-4H3,(H2,26,29).
What are the key properties of [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate?
[2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate has a molecular weight of 412.57 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[di(propan-2-yl)amino]-1-phenylpentyl]-4-(hydroxymethyl)phenyl] carbamate is sourced from PubChem (CID 174400711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).