N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene

C35H52N4O3 — CID 145257476

IUPACN-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene
SMILESCC.CC.CC(Cc1ccccc1)NC(=O)/C(=C\c1ccccc1)NC=O.Cc1cc(C)cc(C)c1.NCCNC=O
InChIInChI=1S/C19H20N2O2.C9H12.C3H8N2O.2C2H6/c1-15(12-16-8-4-2-5-9-16)21-19(23)18(20-14-22)13-17-10-6-3-7-11-17;1-7-4-8(2)6-9(3)5-7;4-1-2-5-3-6;2*1-2/h2-11,13-15H,12H2,1H3,(H,20,22)(H,21,23);4-6H,1-3H3;3H,1-2,4H2,(H,5,6);2*1-2H3/b18-13+;;;;
InChIKeyJJVXARICNIUHBD-ZFIHAFTNSA-N
MW576.83 g/mol
LogP5.88
Rot. Bonds10

About N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene

N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene (PubChem CID 145257476) has the molecular formula C35H52N4O3 and a molecular weight of 576.83 g/mol. Its IUPAC name is N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene.

Molecular Properties

Compound NameN-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene
PubChem CID145257476
Molecular FormulaC35H52N4O3
Molecular Weight576.83 g/mol
Exact Mass576.40
IUPAC NameN-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene
SMILESCC.CC.CC(Cc1ccccc1)NC(=O)/C(=C\c1ccccc1)NC=O.Cc1cc(C)cc(C)c1.NCCNC=O
InChIInChI=1S/C19H20N2O2.C9H12.C3H8N2O.2C2H6/c1-15(12-16-8-4-2-5-9-16)21-19(23)18(20-14-22)13-17-10-6-3-7-11-17;1-7-4-8(2)6-9(3)5-7;4-1-2-5-3-6;2*1-2/h2-11,13-15H,12H2,1H3,(H,20,22)(H,21,23);4-6H,1-3H3;3H,1-2,4H2,(H,5,6);2*1-2H3/b18-13+;;;;
InChIKeyJJVXARICNIUHBD-ZFIHAFTNSA-N
XLogP5.88
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)formamide;ethane;N-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]octanamide;toluene
CID 169158952
ethane;formic acid;N-(1-phenylpropan-2-yl)acetamide
CID 177356857
(2R)-2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 7031698
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]-3-phenylpropanoic acid
CID 2837460
(2S)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2187662
4-amino-N-(1-phenylpropan-2-yl)butanamide;hydrochloride
CID 138397977
(2S,3S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 10228561
2-acetamido-N-butan-2-yl-3-phenylprop-2-enamide
CID 5008732
N-(1-phenylpropan-2-yl)acetamide;toluene
CID 157258470
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
(2R)-2-amino-N-(1-phenylpropan-2-yl)propanamide
CID 78923419
2-formyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylprop-2-enamide
CID 54029656

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene?
The IUPAC name of N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene (CID 145257476) is N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene.
What is the SMILES notation for N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene?
The canonical SMILES for N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene is CC.CC.CC(Cc1ccccc1)NC(=O)/C(=C\c1ccccc1)NC=O.Cc1cc(C)cc(C)c1.NCCNC=O.
What is the InChIKey of N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene?
The InChIKey is JJVXARICNIUHBD-ZFIHAFTNSA-N. The full InChI is InChI=1S/C19H20N2O2.C9H12.C3H8N2O.2C2H6/c1-15(12-16-8-4-2-5-9-16)21-19(23)18(20-14-22)13-17-10-6-3-7-11-17;1-7-4-8(2)6-9(3)5-7;4-1-2-5-3-6;2*1-2/h2-11,13-15H,12H2,1H3,(H,20,22)(H,21,23);4-6H,1-3H3;3H,1-2,4H2,(H,5,6);2*1-2H3/b18-13+;;;;.
What are the key properties of N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene?
N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene has a molecular weight of 576.83 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)formamide;ethane;(E)-2-formamido-3-phenyl-N-(1-phenylpropan-2-yl)prop-2-enamide;1,3,5-trimethylbenzene is sourced from PubChem (CID 145257476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).