(4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide

C24H40N4O3 — CID 163862440

IUPAC(4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide
SMILESCC(C)/C(=C\CCN(C)C)c1cccc(N(C)[C@@H](C)CCC(=O)NC=O)c1N(C)CO
InChIInChI=1S/C24H40N4O3/c1-18(2)20(11-9-15-26(4)5)21-10-8-12-22(24(21)27(6)17-30)28(7)19(3)13-14-23(31)25-16-29/h8,10-12,16,18-19,30H,9,13-15,17H2,1-7H3,(H,25,29,31)/b20-11+/t19-/m0/s1
InChIKeyPDSYKWJENNIBHM-ATASCALFSA-N
MW432.61 g/mol
LogP2.94
Rot. Bonds13

About (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide

(4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide (PubChem CID 163862440) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide.

Molecular Properties

Compound Name(4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide
PubChem CID163862440
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name(4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide
SMILESCC(C)/C(=C\CCN(C)C)c1cccc(N(C)[C@@H](C)CCC(=O)NC=O)c1N(C)CO
InChIInChI=1S/C24H40N4O3/c1-18(2)20(11-9-15-26(4)5)21-10-8-12-22(24(21)27(6)17-30)28(7)19(3)13-14-23(31)25-16-29/h8,10-12,16,18-19,30H,9,13-15,17H2,1-7H3,(H,25,29,31)/b20-11+/t19-/m0/s1
InChIKeyPDSYKWJENNIBHM-ATASCALFSA-N
XLogP2.94
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(5-formamido-5-oxopentan-2-yl)-methylamino]-3-(methylamino)anilino]benzoic acid
CID 167470207
2-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 43280883
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-formylpentanamide
CID 170624656
methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate
CID 138547858
2-amino-3-[1-hydroxypropan-2-yl(methyl)amino]benzoic acid
CID 104553690
4-amino-N-formylpentanamide
CID 143583899
2-amino-3-chloro-N-[4-(dimethylamino)butan-2-yl]benzamide
CID 113331728
5-(azetidin-3-yl)-N-(5-formamido-5-oxopentan-2-yl)-N-formyl-2-methylbenzamide
CID 170979044
3-[2-[methyl(propan-2-yl)amino]phenyl]propanal
CID 176690598
ethane;3-[(8-ethylimidazo[1,2-a]pyridin-3-yl)-methylamino]-N-formylpropanamide
CID 156795295
3-[2-(ethylaminomethyl)-N-methylanilino]-N-methylpropanamide
CID 106916760
N-ethenyl-4-[1-(2-fluoro-6-formylphenyl)ethenyl-methylamino]pentanamide
CID 169257859

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide?
The IUPAC name of (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide (CID 163862440) is (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide.
What is the SMILES notation for (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide?
The canonical SMILES for (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide is CC(C)/C(=C\CCN(C)C)c1cccc(N(C)[C@@H](C)CCC(=O)NC=O)c1N(C)CO.
What is the InChIKey of (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide?
The InChIKey is PDSYKWJENNIBHM-ATASCALFSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-18(2)20(11-9-15-26(4)5)21-10-8-12-22(24(21)27(6)17-30)28(7)19(3)13-14-23(31)25-16-29/h8,10-12,16,18-19,30H,9,13-15,17H2,1-7H3,(H,25,29,31)/b20-11+/t19-/m0/s1.
What are the key properties of (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide?
(4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide has a molecular weight of 432.61 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[(E)-6-(dimethylamino)-2-methylhex-3-en-3-yl]-2-[hydroxymethyl(methyl)amino]-N-methylanilino]-N-formylpentanamide is sourced from PubChem (CID 163862440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).