2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C25H35N3O6 — CID 145484338

IUPAC2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCCN(CC(O)C(Cc1ccccc1)NC(=O)OCCNC=O)Oc1cccc(OC)c1
InChIInChI=1S/C25H35N3O6/c1-3-4-14-28(34-22-12-8-11-21(17-22)32-2)18-24(30)23(16-20-9-6-5-7-10-20)27-25(31)33-15-13-26-19-29/h5-12,17,19,23-24,30H,3-4,13-16,18H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyQSEQMBCTWXPHFG-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.54
Rot. Bonds16

About 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 145484338) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Name2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID145484338
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCCCCN(CC(O)C(Cc1ccccc1)NC(=O)OCCNC=O)Oc1cccc(OC)c1
InChIInChI=1S/C25H35N3O6/c1-3-4-14-28(34-22-12-8-11-21(17-22)32-2)18-24(30)23(16-20-9-6-5-7-10-20)27-25(31)33-15-13-26-19-29/h5-12,17,19,23-24,30H,3-4,13-16,18H2,1-2H3,(H,26,29)(H,27,31)
InChIKeyQSEQMBCTWXPHFG-UHFFFAOYSA-N
XLogP2.54
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methanamine;1-oxopropan-2-yl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145484334
CID 145484267
CID 145484267
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
CID 70075608
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]carbamic acid
CID 69441907
ethyl 2-[2-(3-methoxyphenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736819
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108
[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145483873
2-[(2,2-dichloroacetyl)amino]ethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamate
CID 25095083
3-[butyl(propanoyl)amino]-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylbenzamide
CID 68608077
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384

Frequently Asked Questions

What is the IUPAC name of 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 145484338) is 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is CCCCN(CC(O)C(Cc1ccccc1)NC(=O)OCCNC=O)Oc1cccc(OC)c1.
What is the InChIKey of 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is QSEQMBCTWXPHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-3-4-14-28(34-22-12-8-11-21(17-22)32-2)18-24(30)23(16-20-9-6-5-7-10-20)27-25(31)33-15-13-26-19-29/h5-12,17,19,23-24,30H,3-4,13-16,18H2,1-2H3,(H,26,29)(H,27,31).
What are the key properties of 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?
2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 473.57 g/mol, XLogP of 2.54, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamidoethyl N-[4-[butyl-(3-methoxyphenoxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 145484338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).