2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride

C22H31ClN4O2 — CID 70278216

IUPAC2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)CC(C)C)c1
InChIInChI=1S/C22H30N4O2.ClH/c1-15(2)13-26(19-7-5-6-17(12-19)22(23)24)14-21(27)25-18-8-10-20(11-9-18)28-16(3)4;/h5-12,15-16H,13-14H2,1-4H3,(H3,23,24)(H,25,27);1H
InChIKeyYHONPRDBGGLSJB-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.28
Rot. Bonds9

About 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride

2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride (PubChem CID 70278216) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
PubChem CID70278216
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)CC(C)C)c1
InChIInChI=1S/C22H30N4O2.ClH/c1-15(2)13-26(19-7-5-6-17(12-19)22(23)24)14-21(27)25-18-8-10-20(11-9-18)28-16(3)4;/h5-12,15-16H,13-14H2,1-4H3,(H3,23,24)(H,25,27);1H
InChIKeyYHONPRDBGGLSJB-UHFFFAOYSA-N
XLogP4.28
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-carbamimidoyl-N-(3-methylbut-2-enyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride
CID 70275982
2-[3-carbamimidoyl-N-[(3-hydroxyphenyl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70279859
2-[3-carbamimidoyl-N-(1H-imidazol-5-ylmethyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70278599
2-[3-carbamimidoyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]anilino]-N-(4-propan-2-yloxyphenyl)acetamide
CID 70280339
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
2-(3-carbamimidoyl-N-methylanilino)-N-[4-(2-methylphenyl)phenyl]acetamide
CID 59050345
3-(3-carbamimidoyl-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]anilino)-3-(1H-imidazol-5-yl)propanamide;dihydrochloride
CID 70275991
3-(N-ethyl-3-methylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040250
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
2-[3-[(3-carbamimidoyl-N-[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]anilino)methyl]phenoxy]acetic acid;hydrochloride
CID 70278758
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
N,N'-bis(4-propan-2-yloxyphenyl)butanediamide
CID 17340345

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride (CID 70278216) is 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)CC(C)C)c1.
What is the InChIKey of 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride?
The InChIKey is YHONPRDBGGLSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c1-15(2)13-26(19-7-5-6-17(12-19)22(23)24)14-21(27)25-18-8-10-20(11-9-18)28-16(3)4;/h5-12,15-16H,13-14H2,1-4H3,(H3,23,24)(H,25,27);1H.
What are the key properties of 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride?
2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamimidoyl-N-(2-methylpropyl)anilino]-N-(4-propan-2-yloxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70278216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).