N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide

C29H35N5O3 — CID 123542360

IUPACN-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc(C4CC4N)cc3)cc2NC(O)OCc2ccccc2)CC1
InChIInChI=1S/C29H35N5O3/c1-33-13-15-34(16-14-33)27-12-9-22(17-26(27)32-29(36)37-19-20-5-3-2-4-6-20)28(35)31-23-10-7-21(8-11-23)24-18-25(24)30/h2-12,17,24-25,29,32,36H,13-16,18-19,30H2,1H3,(H,31,35)
InChIKeyRSLIYFGIPKOWOL-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.41
Rot. Bonds9

About N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide

N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 123542360) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID123542360
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC NameN-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3ccc(C4CC4N)cc3)cc2NC(O)OCc2ccccc2)CC1
InChIInChI=1S/C29H35N5O3/c1-33-13-15-34(16-14-33)27-12-9-22(17-26(27)32-29(36)37-19-20-5-3-2-4-6-20)28(35)31-23-10-7-21(8-11-23)24-18-25(24)30/h2-12,17,24-25,29,32,36H,13-16,18-19,30H2,1H3,(H,31,35)
InChIKeyRSLIYFGIPKOWOL-UHFFFAOYSA-N
XLogP3.41
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-morpholin-4-ylphenyl]carbamic acid
CID 135334332
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide;trihydrochloride
CID 129012193
benzyl N-[5-[[4-[(1S,2S)-2-amino-2-ethylcyclopropyl]phenyl]carbamoyl]-2-(4-methylpiperazin-1-yl)phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 118483837
benzyl N-[3-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]phenyl]carbamate;hydrochloride
CID 127032253
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
8-(4-methylpiperazin-1-yl)-N-phenylnaphthalene-2-carboxamide
CID 54247739
N-[4-[(1S,2R)-2-aminocyclopropyl]phenyl]-3-methylbenzamide
CID 86729837
4-(1-methylpiperidin-4-yl)-N-[4-[(1R,2S)-2-phenylcyclopropyl]phenyl]benzamide
CID 144638426
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 71260532
4-(cyclopropanecarbonylamino)-N-[2-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 55359299
benzyl N-[2-[4-[(1S,2R)-2-aminocyclopropyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 54577296

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 123542360) is N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3ccc(C4CC4N)cc3)cc2NC(O)OCc2ccccc2)CC1.
What is the InChIKey of N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RSLIYFGIPKOWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-33-13-15-34(16-14-33)27-12-9-22(17-26(27)32-29(36)37-19-20-5-3-2-4-6-20)28(35)31-23-10-7-21(8-11-23)24-18-25(24)30/h2-12,17,24-25,29,32,36H,13-16,18-19,30H2,1H3,(H,31,35).
What are the key properties of N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide?
N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminocyclopropyl)phenyl]-3-[[hydroxy(phenylmethoxy)methyl]amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 123542360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).