N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide

C21H27N3O3 — CID 13085582

IUPACN-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide
SMILESCc1ccccc1OCC(O)CN(/C(N)=N/C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O3/c1-15(2)24(21(22)23-20(26)17-10-5-4-6-11-17)13-18(25)14-27-19-12-8-7-9-16(19)3/h4-12,15,18,25H,13-14H2,1-3H3,(H2,22,23,26)
InChIKeyNOYLJAMTXDCKEM-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.60
Rot. Bonds7

About N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide

N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide (PubChem CID 13085582) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide.

Molecular Properties

Compound NameN-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide
PubChem CID13085582
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide
SMILESCc1ccccc1OCC(O)CN(/C(N)=N/C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C21H27N3O3/c1-15(2)24(21(22)23-20(26)17-10-5-4-6-11-17)13-18(25)14-27-19-12-8-7-9-16(19)3/h4-12,15,18,25H,13-14H2,1-3H3,(H2,22,23,26)
InChIKeyNOYLJAMTXDCKEM-UHFFFAOYSA-N
XLogP2.60
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
1-[bis(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 2915985
(2R)-1-[(4-fluorophenyl)methyl-propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93164105
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
3-(2-methylphenoxy)-2-methylsulfanyl-1-phenylpropan-1-one
CID 67708542
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732501
ethyl 2-[[2-(2-methylphenoxy)acetyl]-propan-2-ylamino]acetate
CID 61022066
N-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 27371013
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 4598465
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-[bis(prop-2-ynyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 111490400

Frequently Asked Questions

What is the IUPAC name of N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide?
The IUPAC name of N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide (CID 13085582) is N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide.
What is the SMILES notation for N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide?
The canonical SMILES for N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide is Cc1ccccc1OCC(O)CN(/C(N)=N/C(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide?
The InChIKey is NOYLJAMTXDCKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)24(21(22)23-20(26)17-10-5-4-6-11-17)13-18(25)14-27-19-12-8-7-9-16(19)3/h4-12,15,18,25H,13-14H2,1-3H3,(H2,22,23,26).
What are the key properties of N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide?
N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide has a molecular weight of 369.47 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[[2-hydroxy-3-(2-methylphenoxy)propyl]-propan-2-ylamino]methylidene]benzamide is sourced from PubChem (CID 13085582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).