N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride

C18H28ClN3O2 — CID 119716873

IUPACN-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CNCC2CC2)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-3-13(2)18(23)21-16-6-4-5-15(9-16)11-20-17(22)12-19-10-14-7-8-14;/h4-6,9,13-14,19H,3,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23);1H
InChIKeyYFUCWRQKHRZRIH-UHFFFAOYSA-N
MW353.89 g/mol
LogP2.71
Rot. Bonds9

About N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride

N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride (PubChem CID 119716873) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
PubChem CID119716873
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC NameN-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)CNCC2CC2)c1.Cl
InChIInChI=1S/C18H27N3O2.ClH/c1-3-13(2)18(23)21-16-6-4-5-15(9-16)11-20-17(22)12-19-10-14-7-8-14;/h4-6,9,13-14,19H,3,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23);1H
InChIKeyYFUCWRQKHRZRIH-UHFFFAOYSA-N
XLogP2.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-acetamidophenyl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119706295
2-methyl-N-[3-[(piperidin-4-ylmethylcarbamoylamino)methyl]phenyl]butanamide
CID 166237669
(2S)-N-[3-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]phenyl]-2-methylbutanamide
CID 129377108
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
2-(cyclopropylmethylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60915187
2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119678219
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide;hydrochloride
CID 119936533
2-(cyclopropylmethylamino)-N-[[3-(hydroxymethyl)phenyl]methyl]acetamide
CID 103810427
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514
2-methyl-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]butanamide
CID 55749581
2-methyl-N-[3-[[(2-thiomorpholin-3-ylacetyl)amino]methyl]phenyl]butanamide
CID 119936534

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
The IUPAC name of N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride (CID 119716873) is N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride is CCC(C)C(=O)Nc1cccc(CNC(=O)CNCC2CC2)c1.Cl.
What is the InChIKey of N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
The InChIKey is YFUCWRQKHRZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.ClH/c1-3-13(2)18(23)21-16-6-4-5-15(9-16)11-20-17(22)12-19-10-14-7-8-14;/h4-6,9,13-14,19H,3,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23);1H.
What are the key properties of N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride?
N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 119716873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).